MMsINC Database Search


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MMsINC code: MMs01551148

Type: Tautomer
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(OCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1

InChI:

InChI=1/C18H21ClN2O3S/c19-16-6-8-17(9-7-16)24-15-14-20-10-12-21(13-11-20)25(22,23)18-4-2-1-3-5-18/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6874 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -3.92418	SlogP: 2.7253	Reactive groups: 0

Topological Properties
Globularity: 0.0890954	Sterimol/B1: 2.76229	Sterimol/B2: 3.49541	Sterimol/B3: 5.18668
Sterimol/B4: 6.18894	Sterimol/L: 18.648

Surface and Volume Properties
Accessible surface: 624.595	Positive charged surface: 359.272	Negative charged surface: 265.323	Volume: 343.875
Hydrophobic surface: 562.433	Hydrophilic surface: 62.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01551147
ENAMINE-ZINC04700778